2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide

C22H27FN4O2 — CID 118939219

IUPAC2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
SMILESCc1nn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCC[C@@H]3O)c2)c2c1C=CC(C)(C)C2
InChIInChI=1S/C22H27FN4O2/c1-12-14-7-8-22(2,3)11-18(14)27(26-12)13-9-15(23)20(21(24)29)17(10-13)25-16-5-4-6-19(16)28/h7-10,16,19,25,28H,4-6,11H2,1-3H3,(H2,24,29)/t16-,19-/m0/s1
InChIKeyKHDBEYXFOIDQIB-LPHOPBHVSA-N
MW398.48 g/mol
LogP3.34
Rot. Bonds4

About 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide

2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide (PubChem CID 118939219) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
PubChem CID118939219
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
SMILESCc1nn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCC[C@@H]3O)c2)c2c1C=CC(C)(C)C2
InChIInChI=1S/C22H27FN4O2/c1-12-14-7-8-22(2,3)11-18(14)27(26-12)13-9-15(23)20(21(24)29)17(10-13)25-16-5-4-6-19(16)28/h7-10,16,19,25,28H,4-6,11H2,1-3H3,(H2,24,29)/t16-,19-/m0/s1
InChIKeyKHDBEYXFOIDQIB-LPHOPBHVSA-N
XLogP3.34
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide with MolForge

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Related Compounds

2-(cyclohexylamino)-6-fluoro-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide
CID 118939674
[2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclopentyl] 2-aminoacetate
CID 68720581
2-[(2-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 68720834
[(1S,2S)-2-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-3-fluoroanilino]cyclopentyl] 2-aminoacetate
CID 59828672
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]benzonitrile
CID 69275601
cyclopentyl 2-amino-2-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-fluoroanilino]acetate
CID 68720978
[2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium
CID 118511646
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-3-fluoroanilino]cyclohexyl] 2-aminoacetate
CID 118939206
2-[[4-(2,2-dimethylpropylamino)cyclohexyl]amino]-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939457
[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
CID 118518400
2-(2,2-dimethoxyethylamino)-4-(3-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl)-6-fluorobenzamide
CID 118939319
[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 59828668

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide?
The IUPAC name of 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide (CID 118939219) is 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide.
What is the SMILES notation for 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide?
The canonical SMILES for 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide is Cc1nn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCC[C@@H]3O)c2)c2c1C=CC(C)(C)C2.
What is the InChIKey of 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide?
The InChIKey is KHDBEYXFOIDQIB-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-12-14-7-8-22(2,3)11-18(14)27(26-12)13-9-15(23)20(21(24)29)17(10-13)25-16-5-4-6-19(16)28/h7-10,16,19,25,28H,4-6,11H2,1-3H3,(H2,24,29)/t16-,19-/m0/s1.
What are the key properties of 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide?
2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide has a molecular weight of 398.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(1S,2S)-2-hydroxycyclopentyl]amino]-4-(3,6,6-trimethyl-7H-indazol-1-yl)benzamide is sourced from PubChem (CID 118939219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).